2-{2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 435297
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C19H24N4O2S/c24-18(14-23-19(25)17-4-2-1-3-15(17)13-20-23)22-7-5-16(6-8-22)21-9-11-26-12-10-21/h1-4,13,16H,5-12,14H2
• InChIKey: VAPNJXBISPRMAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethyl}phthalazin-1-one
• 别名: 2-{2-oxo-2-[4-(4-thiomorpholinyl)-1-piperidinyl]ethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.614081
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2412004
• LogD (pH = 7.4): -0.51225984
• Log P: 0.7199227
• 摩尔折射率: 105.5856 cm^3
• 极化性: 39.59424 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.14
• LOG S: -2.25
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3